ChemSpider 2D Image | (3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-Dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.0~1,14~.0~3,11~.0~6,10~]nonadec-3-en-7-yl]-3-hydroxy-2-methyl-2-heptanyl beta-D-glucopyrano side | C36H60O10

(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-Dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methyl-2-heptanyl β-D-glucopyrano side

  • Molecular FormulaC36H60O10
  • Average mass652.856 Da
  • Monoisotopic mass652.418640 Da
  • ChemSpider ID23343351

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-Dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methyl-2-heptanyl β-D-glucopyrano side [ACD/IUPAC Name]
(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-Dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methyl-2-heptanyl-β-D-glucopyrano sid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tétraméthyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadéc-3-én-7-yl]-3-hydroxy-2-méthyl-2-h eptanyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2S,5R)-2-hydroxy-1,1-dimethyl-5-[(3R,3aR,6aS,7S,9R,10aS,12S,12aR,12bS)-2,3,3a,4,6,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-7,9-dihydroxy-3a,10,10,12b-tetramethyl-1H-6a,12-epo xybenzo[4,5]cyclohept[1,2-e]inden-3-yl]hexyl [ACD/Index Name]
(3S,6R)-6-[(3R,3aR,6aS,7S,9R,10aS,12S,12aR,12bS)-7,9-dihydroxy-3a,10,10,12b-tetramethyl-2,3,3a,4,6,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-1H-6a,12-epoxybenzo[4,5]cyclohepta[1,2-e]inden-3-yl]-3-hydroxy-2-methylheptan-2-yl β-D-glucopyranoside
1S,3R,24S,25-tetrahydroxy-7S,10S-epoxy-9,10-seco-9,19-cyclolanost-9(11)-ene 25-O-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454699/
SUTHERLANDIOSIDE A
β-D-glucopyranoside, (2S,5R)-2-hydroxy-1,1-dimethyl-5-[(3R,3aR,6aS,7S,9R,10aS,12S,12aR,12bS)-2,3,3a,4,6,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-7,9-dihydroxy-3a,10,10,12b-tetramethyl-1H-6a,12-epoxybenzo[4,5]cyclohept[1,2-e]inden-3-yl]hexyl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 798.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.3±6.0 kJ/mol
Flash Point: 436.9±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.32
ACD/KOC (pH 5.5): 969.06
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.32
ACD/KOC (pH 7.4): 969.06
Polar Surface Area: 169 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 504.6±5.0 cm3

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